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Using Side‐Chain Aromatic Proton Chemical Shifts for a Quantitative Analysis of Protein Structures
Author(s) -
Sahakyan Aleksandr B.,
Vranken Wim F.,
Cavalli Andrea,
Vendruscolo Michele
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201101641
Subject(s) - side chain , chemical shift , chemistry , computer science , computational biology , stereochemistry , organic chemistry , biology , polymer
Predicting chemical shifts : A method for the structure‐based prediction of side‐chain aromatic 1 H chemical shifts of proteins is presented (see picture; blue structures: aromatic side chains, red spheres: aromatic hydrogen atoms). Its ability to differentiate correct structural models from incorrect ones is also demonstrated, together with its use to detect differences caused by cofactor or ligand binding, or by sequence alterations between structures.